(2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid

C21H42N2O6S — CID 164702921

IUPAC(2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid
SMILESCC(C)(C)CCCC[C@H](NS(=O)(=O)CCNC(=O)CCOCCC(C)(C)C)C(=O)O
InChIInChI=1S/C21H42N2O6S/c1-20(2,3)11-8-7-9-17(19(25)26)23-30(27,28)16-13-22-18(24)10-14-29-15-12-21(4,5)6/h17,23H,7-16H2,1-6H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyBNBJXKFCMANHJX-KRWDZBQOSA-N
MW450.64 g/mol
LogP2.92
Rot. Bonds15

About (2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid

(2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid (PubChem CID 164702921) has the molecular formula C21H42N2O6S and a molecular weight of 450.64 g/mol. Its IUPAC name is (2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid
PubChem CID164702921
Molecular FormulaC21H42N2O6S
Molecular Weight450.64 g/mol
Exact Mass450.28
IUPAC Name(2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid
SMILESCC(C)(C)CCCC[C@H](NS(=O)(=O)CCNC(=O)CCOCCC(C)(C)C)C(=O)O
InChIInChI=1S/C21H42N2O6S/c1-20(2,3)11-8-7-9-17(19(25)26)23-30(27,28)16-13-22-18(24)10-14-29-15-12-21(4,5)6/h17,23H,7-16H2,1-6H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKeyBNBJXKFCMANHJX-KRWDZBQOSA-N
XLogP2.92
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.64
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid
CID 104936567
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 171600339
(2S)-2-(3,3-dimethylbutylsulfonylamino)pentanoic acid
CID 104934822
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-7,7-dimethyloctanamide
CID 176614152
(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide
CID 166040073
N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide
CID 167584800
N-[2-[2-[2-[2-[3-(tert-butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,6-dimethylheptanamide
CID 90290747
3-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]-N-(4,4-dimethylpentyl)propanamide
CID 166976016
(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid
CID 55172494
5-methoxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]pentanoic acid
CID 106340722
N-[2-(2-methoxyethoxy)ethyl]-4,4-dimethylpentanamide
CID 139430629

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid?
The IUPAC name of (2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid (CID 164702921) is (2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid.
What is the SMILES notation for (2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid?
The canonical SMILES for (2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid is CC(C)(C)CCCC[C@H](NS(=O)(=O)CCNC(=O)CCOCCC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid?
The InChIKey is BNBJXKFCMANHJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H42N2O6S/c1-20(2,3)11-8-7-9-17(19(25)26)23-30(27,28)16-13-22-18(24)10-14-29-15-12-21(4,5)6/h17,23H,7-16H2,1-6H3,(H,22,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid?
(2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid has a molecular weight of 450.64 g/mol, XLogP of 2.92, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid is sourced from PubChem (CID 164702921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).